CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185616_p0 (2527416)

Formula C₂₀H₂₄F₃N₃O₂

MW 395.43

InChIKey LAHYYLXFCBPDDW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 5.2513

PSA 77.24

MR 102.222

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.50302

PM7_Total_Energy_ev -5327.58695

PM7_Electronic_Energy_ev -40173.72978

PM7_Dipole_Debye 5.8876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 407.49

PM7_COSMO_Volue_cubic_ang 469.45

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 3.0902415076779897

OPENEYE_Name ~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-3-(trifluoromethyl)phenyl]-2-pyridyl]acetamide

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)C)C(F)(F)F)OCC(CC(C)C)N

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1C(F)(F)F)c1ccnc(c1)NC(=O)C)N)C

InChI 1/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/t16-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,9,10,11,20,26,27,28,22,21,23,24,25/E:(1,2)(21,22,23)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s12;;;;;s14s15s16;s16s17;s9;s6d11;s19;s11s12;d12;s10s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;/rC:.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;-1.735,-3.0001,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.2376,-3.8676,0;-2.2324,-2.1326,0;-2.6025,-3.4976,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.4821,-6.3094,0;.7321,-5.8764,0;2.1673,1.7489,0;

Duplicates CHEMBL5185616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.sdf

Formula	C₂₀H₂₄F₃N₃O₂
MW	395.43
InChIKey	LAHYYLXFCBPDDW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	5.2513
PSA	77.24
MR	102.222
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.50302
PM7_Total_Energy_ev	-5327.58695
PM7_Electronic_Energy_ev	-40173.72978
PM7_Dipole_Debye	5.8876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	407.49
PM7_COSMO_Volue_cubic_ang	469.45
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	3.0902415076779897
OPENEYE_Name	~{N}-[4-[4-[(2~{S})-2-amino-4-methyl-pentoxy]-3-(trifluoromethyl)phenyl]-2-pyridyl]acetamide
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)C(F)(F)F)OCC(CC(C)C)N
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1C(F)(F)F)c1ccnc(c1)NC(=O)C)N)C
InChI	1/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C20H24F3N3O2/c1-12(2)8-16(24)11-28-18-5-4-14(9-17(18)20(21,22)23)15-6-7-25-19(10-15)26-13(3)27/h4-7,9-10,12,16H,8,11,24H2,1-3H3,(H,25,26,27)/t16-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,9,10,11,20,26,27,28,22,21,23,24,25/E:(1,2)(21,22,23)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s12;;;;;s14s15s16;s16s17;s9;s6d11;s19;s11s12;d12;s10s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;/rC:.8675,-1.4975,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;-1.735,-3.0001,0;0,2.0104,0;1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.2376,-3.8676,0;-2.2324,-2.1326,0;-2.6025,-3.4976,0;1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.4821,-6.3094,0;.7321,-5.8764,0;2.1673,1.7489,0;
Duplicates	CHEMBL5185616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185616_p0.sdf